3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine

C32H35N5 — CID 145254090

About 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine

3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine (PubChem CID 145254090) has the molecular formula C32H35N5 and a molecular weight of 489.67 g/mol. Its IUPAC name is 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 145254090
• Molecular Formula: C32H35N5
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.29
• IUPAC Name: 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine
• SMILES: C=C/C=C(/C1=CCC=C1)c1cc(-c2n[nH]c3ccc(C4=CCN=CC(CCCN(C)C)=C4)cc23)[nH]c1C
• InChI: InChI=1S/C32H35N5/c1-5-9-27(24-11-6-7-12-24)28-20-31(34-22(28)2)32-29-19-25(13-14-30(29)35-36-32)26-15-16-33-21-23(18-26)10-8-17-37(3)4/h5-6,9,11-15,18-21,34H,1,7-8,10,16-17H2,2-4H3,(H,35,36)/b27-9-
• InChIKey: IAXVSADSYUYFED-WPDGFUPNSA-N
• XLogP: 7.06
• TPSA: 60.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine (CID 145254090) is 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine is C=C/C=C(/C1=CCC=C1)c1cc(-c2n[nH]c3ccc(C4=CCN=CC(CCCN(C)C)=C4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine?

The InChIKey is IAXVSADSYUYFED-WPDGFUPNSA-N. The full InChI is InChI=1S/C32H35N5/c1-5-9-27(24-11-6-7-12-24)28-20-31(34-22(28)2)32-29-19-25(13-14-30(29)35-36-32)26-15-16-33-21-23(18-26)10-8-17-37(3)4/h5-6,9,11-15,18-21,34H,1,7-8,10,16-17H2,2-4H3,(H,35,36)/b27-9-.

What are the key properties of 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine?

3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 489.67 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-2H-azepin-6-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145254090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).